-
Name
GSK1904529A
- EINECS
- CAS No. 1089283-49-7
- Density 1.397 g/cm3
- Solubility
- Melting Point
- Formula C44H47F2N9O5S
- Boiling Point
- Molecular Weight 851.977
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms N-(2,6-difluorophenyl)-5-(3-(2-(5-ethyl-2-methoxy-4-(4-(4-(methylsulfonyl)piperazin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)-2-methoxybenzamide;
- PSA 158.40000
- LogP 8.33660
GSK 1904529A Specification
The CAS registry number of GSK1904529A is 1089283-49-7. The IUPAC name is N-(2,6-difluorophenyl)-5-[3-[2-[5-ethyl-2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)-1-piperidyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxy-benzamide. In addition, the molecular formula is C44H47F2N9O5S and the molecular weight is 851.96.
Physical properties about GSK1904529A are: (1)ACD/LogP: 5.70; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 4.714; (4)ACD/LogD (pH 7.4): 5.662; (5)ACD/BCF (pH 5.5): 1308.789; (6)ACD/BCF (pH 7.4): 11592.32; (7)ACD/KOC (pH 5.5): 3110.154; (8)ACD/KOC (pH 7.4): 27547.523; (9)#H bond acceptors: 14; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 154.91 Å2; (13)Index of Refraction: 1.672; (14)Molar Refractivity: 228.424 cm3; (15)Molar Volume: 609.807 cm3; (16)Polarizability: 90.554×10-24cm3; (17)Surface Tension: 53.028 dyne/cm; (18)Density: 1.397 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: CCc1cc(c(cc1N2CCC(CC2)N3CCN(CC3)S(=O)(=O)C)OC)Nc4nccc(n4)c5c(nc6n5cccc6)c7ccc(c(c7)C(=O)Nc8c(cccc8F)F)OC
(2)InChI: InChI=1/C44H47F2N9O5S/c1-5-28-26-35(38(60-3)27-36(28)53-19-15-30(16-20-53)52-21-23-54(24-22-52)61(4,57)58)49-44-47-17-14-34(48-44)42-40(50-39-11-6-7-18-55(39)42)29-12-13-37(59-2)31(25-29)43(56)51-41-32(45)9-8-10-33(41)46/h6-14,17-18,25-27,30H,5,15-16,19-24H2,1-4H3,(H,51,56)(H,47,48,49)
(3)InChIKey: MOSKATHMXWSZTQ-UHFFFAOYAW
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